Molecule card · MolClass #22166

3791

3791: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22166
InChIKey: ODAPDZPYLPTJOD-UKILVPOCSA-N
Canonical SMILES: N=C(N)c1ccc(cc1)CNC(=O)C4CCCN4(C(=O)C(N)C(c2ccccc2)c3ccccc3)
Standard InChI: InChI=1S/C28H31N5O2/c29-25(24(20-8-3-1-4-9-20)21-10-5-2-6-11-21)28(35)33-17-7-12-23(33)27(34)32-18-19-13-15-22(16-14-19)26(30)31/h1-6,8-11,13-16,23-25H,7,12,17-18,29H2,(H3,30,31)(H,32,34)/t23-,25+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

1#18559
5#18562
4#18564
2#18565
7#18566
23#18567
17#18573
3#18574
22#18577
12#18609
6#18622
33#18707
891#19392
956#19445
1081#19570
1118#19607
2050#20518
2064#20532
2073#20541
2077#20545

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.579 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.31; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3791